FMO DATABASE

FMODB ID: YZZ22

Calculation Name: 5N9J-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 5N9J

Chain ID: A

ChEMBL ID:
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UniProt ID: P87310

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	566
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8541252.967272
FMO2-HF: Nuclear repulsion	8316408.870914
FMO2-HF: Total energy	-224844.096358
FMO2-MP2: Total energy	-225510.352539

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-54.834	-51.273	0.804	-1.971	-2.395	-0.004

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.919 / q_NPA : -0.962

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	PRO	0	0.008	0.013	2.655	0.200	3.609	0.805	-1.964	-2.251	-0.004
4	A	5	ALA	0	0.025	0.009	4.404	-5.065	-4.913	-0.001	-0.007	-0.144	0.000
5	A	6	ILE	0	-0.002	-0.006	6.012	-2.333	-2.333	0.000	0.000	0.000	0.000
6	A	7	PRO	0	-0.038	-0.007	9.534	0.107	0.107	0.000	0.000	0.000	0.000
7	A	8	HIS	0	-0.033	-0.019	12.216	-0.771	-0.771	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.003	-0.006	13.844	-0.686	-0.686	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.012	-0.013	17.507	0.089	0.089	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.960	-0.968	19.784	11.812	11.812	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.009	-0.002	23.140	0.122	0.122	0.000	0.000	0.000	0.000
12	A	13	PHE	0	-0.063	-0.044	20.033	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	14	TYR	0	0.036	0.023	24.692	-0.100	-0.100	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.012	0.008	24.624	0.151	0.151	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.030	0.016	25.811	-0.409	-0.409	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.011	-0.010	26.118	-0.361	-0.361	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.806	-0.902	28.276	10.209	10.209	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.039	-0.012	29.500	-0.395	-0.395	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.030	-0.031	31.521	-0.346	-0.346	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.911	-0.935	33.229	8.624	8.624	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.005	-0.010	34.881	-0.348	-0.348	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.004	-0.004	36.389	-0.302	-0.302	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.030	-0.013	37.737	-0.259	-0.259	0.000	0.000	0.000	0.000
24	A	25	HIS	0	0.020	-0.010	37.975	-0.320	-0.320	0.000	0.000	0.000	0.000
25	A	26	HIS	0	-0.015	-0.007	40.590	-0.281	-0.281	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.013	0.003	42.169	-0.204	-0.204	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.008	-0.005	42.994	-0.203	-0.203	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.025	0.017	45.295	-0.273	-0.273	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.824	-0.899	46.383	6.511	6.511	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.038	-0.009	48.327	-0.160	-0.160	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.023	0.001	49.581	-0.152	-0.152	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.010	-0.001	51.224	-0.131	-0.131	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.015	-0.029	52.127	-0.145	-0.145	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.050	-0.021	54.369	-0.132	-0.132	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.931	-0.955	56.230	5.468	5.468	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.011	-0.017	57.545	-0.117	-0.117	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.003	0.008	56.914	-0.107	-0.107	0.000	0.000	0.000	0.000
38	A	39	PRO	0	-0.054	-0.036	60.392	-0.112	-0.112	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.020	0.025	63.201	-0.102	-0.102	0.000	0.000	0.000	0.000
40	A	41	MET	0	-0.032	-0.005	60.799	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.023	0.001	64.851	-0.033	-0.033	0.000	0.000	0.000	0.000
42	A	43	ASN	0	0.018	0.017	64.832	0.095	0.095	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.054	0.014	64.132	0.076	0.076	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.774	-0.894	62.241	5.066	5.066	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.913	0.972	60.853	-4.772	-4.772	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.940	0.970	59.370	-4.818	-4.818	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.829	0.918	58.541	-4.941	-4.941	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.916	0.943	55.087	-5.540	-5.540	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.039	0.023	54.652	0.115	0.115	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.021	-0.007	53.650	0.125	0.125	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.877	-0.932	52.901	5.992	5.992	0.000	0.000	0.000	0.000
52	A	53	TRP	0	0.010	0.003	47.120	0.076	0.076	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.007	0.000	49.051	0.161	0.161	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.030	-0.018	48.120	0.168	0.168	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.840	0.915	46.575	-6.412	-6.412	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.070	0.028	44.621	0.223	0.223	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.954	0.982	43.311	-6.572	-6.572	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.008	0.008	42.695	0.184	0.184	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.006	-0.004	40.505	0.230	0.230	0.000	0.000	0.000	0.000
60	A	61	THR	0	0.005	-0.005	38.850	0.204	0.204	0.000	0.000	0.000	0.000
61	A	62	MET	0	-0.037	-0.020	37.925	0.168	0.168	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.948	0.983	36.591	-7.432	-7.432	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.055	0.024	33.973	0.280	0.280	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.035	0.000	33.221	0.264	0.264	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.027	-0.024	32.691	0.235	0.235	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.016	0.014	28.699	0.294	0.294	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.039	0.007	28.921	0.362	0.362	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.926	0.964	28.332	-8.289	-8.289	0.000	0.000	0.000	0.000
69	A	70	TRP	0	0.028	0.012	23.927	0.379	0.379	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.056	0.039	23.788	0.455	0.455	0.000	0.000	0.000	0.000
71	A	72	HIS	0	-0.050	-0.007	22.516	0.717	0.717	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.016	0.008	21.088	0.615	0.615	0.000	0.000	0.000	0.000
73	A	74	SER	0	-0.036	-0.032	20.627	0.629	0.629	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.055	0.020	15.878	0.478	0.478	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.033	-0.018	16.114	1.155	1.155	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.075	0.043	17.141	0.456	0.456	0.000	0.000	0.000	0.000
77	A	78	HIS	1	0.835	0.933	15.861	-16.485	-16.485	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.960	0.978	11.583	-19.311	-19.311	0.000	0.000	0.000	0.000
79	A	80	CYS	0	-0.047	-0.025	14.566	0.348	0.348	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.020	0.010	16.939	0.105	0.105	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.734	-0.871	13.233	18.380	18.380	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.015	0.008	12.327	0.303	0.303	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.029	-0.022	14.555	-0.322	-0.322	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.018	0.016	16.377	-0.497	-0.497	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.025	0.017	13.263	-0.367	-0.367	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.004	-0.005	15.567	-0.612	-0.612	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.004	-0.004	17.982	-1.220	-1.220	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.061	0.040	18.939	-0.586	-0.586	0.000	0.000	0.000	0.000
89	A	90	GLN	0	0.018	0.008	16.436	-0.253	-0.253	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.884	0.938	19.896	-12.971	-12.971	0.000	0.000	0.000	0.000
91	A	92	PHE	0	-0.001	-0.014	22.837	-0.488	-0.488	0.000	0.000	0.000	0.000
92	A	93	CYS	0	-0.040	-0.013	20.945	-0.317	-0.317	0.000	0.000	0.000	0.000
93	A	94	PHE	0	-0.006	0.001	22.641	-0.474	-0.474	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.004	-0.007	25.925	-0.357	-0.357	0.000	0.000	0.000	0.000
95	A	96	ASN	0	0.031	0.016	25.802	-0.727	-0.727	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.020	0.022	26.774	-0.316	-0.316	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.010	-0.011	28.844	-0.380	-0.380	0.000	0.000	0.000	0.000
98	A	99	HIS	0	0.006	-0.002	31.622	-0.405	-0.405	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.026	0.021	29.982	-0.304	-0.304	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.009	-0.012	31.557	-0.275	-0.275	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.050	-0.029	34.666	-0.288	-0.288	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.869	-0.912	36.057	8.159	8.159	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.045	0.016	34.608	-0.259	-0.259	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.924	0.969	38.264	-7.554	-7.554	0.000	0.000	0.000	0.000
105	A	106	TYR	0	-0.033	-0.026	40.682	-0.324	-0.324	0.000	0.000	0.000	0.000
106	A	107	GLN	0	-0.007	-0.025	37.969	-0.300	-0.300	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.010	0.006	42.171	-0.185	-0.185	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.098	-0.067	43.937	-0.217	-0.217	0.000	0.000	0.000	0.000
109	A	110	PHE	0	-0.029	-0.015	45.748	-0.193	-0.193	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.001	0.026	45.641	-0.107	-0.107	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.909	0.970	47.684	-6.505	-6.505	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.012	-0.003	49.902	-0.061	-0.061	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.901	0.954	51.492	-6.077	-6.077	0.000	0.000	0.000	0.000
114	A	115	ASN	0	0.021	0.013	56.332	0.034	0.034	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.026	-0.001	59.784	0.031	0.031	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.826	-0.882	62.404	4.892	4.892	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.027	-0.006	64.788	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.011	0.020	67.839	-0.068	-0.068	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.026	-0.041	66.683	-0.045	-0.045	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.003	0.006	67.320	-0.042	-0.042	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.013	-0.011	69.217	-0.050	-0.050	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.889	-0.960	72.067	4.359	4.359	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.046	-0.035	68.539	-0.044	-0.044	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.019	0.007	72.502	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.030	-0.008	74.508	-0.062	-0.062	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.080	-0.034	74.663	-0.058	-0.058	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.045	0.036	75.217	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.035	-0.032	69.777	0.057	0.057	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.048	0.020	72.834	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.000	0.005	68.949	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.950	0.952	65.484	-4.821	-4.821	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.002	0.026	72.430	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.045	0.014	76.192	-0.040	-0.040	0.000	0.000	0.000	0.000
134	A	135	ASN	0	-0.001	0.000	70.997	-0.066	-0.066	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.015	0.028	73.500	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	137	PRO	0	0.046	0.023	75.262	-0.052	-0.052	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.015	-0.006	74.841	-0.046	-0.046	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.031	0.010	75.989	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.884	0.931	77.856	-4.116	-4.116	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.056	-0.014	80.974	-0.047	-0.047	0.000	0.000	0.000	0.000
141	A	142	TYR	0	-0.015	-0.020	79.713	-0.047	-0.047	0.000	0.000	0.000	0.000
142	A	143	MET	0	-0.094	-0.013	79.998	0.025	0.025	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.007	0.000	81.881	-0.050	-0.050	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.040	-0.016	84.031	0.031	0.031	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.910	-0.960	84.532	3.834	3.834	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.003	-0.012	86.762	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	148	PRO	0	-0.032	-0.013	89.067	-0.051	-0.051	0.000	0.000	0.000	0.000
148	A	149	LEU	0	0.056	0.040	91.683	0.015	0.015	0.000	0.000	0.000	0.000
149	A	150	SER	0	0.006	-0.020	94.203	-0.034	-0.034	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.042	0.021	96.418	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.982	0.982	99.830	-3.251	-3.251	0.000	0.000	0.000	0.000
152	A	153	GLN	0	0.089	0.063	92.653	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	154	ILE	0	0.014	0.011	97.298	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.022	0.027	99.561	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	156	GLN	0	0.041	0.013	97.627	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.081	-0.053	96.807	0.004	0.004	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.037	0.033	99.757	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	159	HIS	0	-0.029	-0.023	103.109	-0.030	-0.030	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.006	-0.003	100.245	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.022	0.027	100.193	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	ASN	0	0.043	0.025	102.380	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	163	MET	0	-0.023	-0.010	104.478	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.043	0.026	99.301	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.011	-0.001	103.429	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.954	0.977	105.648	-2.936	-2.936	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.031	-0.007	103.023	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.853	0.917	102.699	-3.186	-3.186	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.048	0.012	105.106	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.107	-0.066	108.691	-0.039	-0.039	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.053	-0.040	105.655	-0.027	-0.027	0.000	0.000	0.000	0.000
171	A	172	TYR	0	0.003	0.011	104.806	0.033	0.033	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.953	-0.960	106.301	3.029	3.029	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.026	-0.020	108.474	-0.032	-0.032	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.046	-0.021	110.423	0.016	0.016	0.000	0.000	0.000	0.000
175	A	176	PRO	0	0.027	0.026	112.666	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	177	THR	0	0.064	0.059	115.776	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	178	PRO	0	-0.007	0.004	118.301	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.019	-0.022	113.134	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.045	-0.021	116.589	0.005	0.005	0.000	0.000	0.000	0.000
180	A	181	HIS	0	-0.025	-0.001	117.900	0.010	0.010	0.000	0.000	0.000	0.000
181	A	182	PHE	0	-0.005	-0.004	112.982	0.015	0.015	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.035	-0.021	115.149	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.041	-0.014	109.265	0.018	0.018	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.006	0.001	111.172	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	186	ASN	0	0.018	0.011	108.409	0.017	0.017	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.046	-0.050	105.732	0.002	0.002	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.860	0.931	105.799	-3.023	-3.023	0.000	0.000	0.000	0.000
188	A	189	CYS	0	0.019	0.020	108.329	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.072	-0.015	110.056	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	191	PHE	0	0.031	0.019	110.595	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.015	0.001	115.644	0.002	0.002	0.000	0.000	0.000	0.000
192	A	193	VAL	0	0.033	0.018	119.092	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	194	PRO	0	0.023	0.014	121.250	0.007	0.007	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.033	-0.043	122.134	0.017	0.017	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.766	-0.874	124.299	2.548	2.548	0.000	0.000	0.000	0.000
196	A	197	PHE	0	-0.054	-0.029	122.067	0.027	0.027	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.049	-0.026	123.238	0.024	0.024	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.031	-0.010	119.810	0.021	0.021	0.000	0.000	0.000	0.000
199	A	200	SER	0	0.034	0.033	121.348	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.003	0.013	116.469	0.025	0.025	0.000	0.000	0.000	0.000
201	A	202	THR	0	0.019	-0.013	115.958	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.019	-0.004	111.396	0.018	0.018	0.000	0.000	0.000	0.000
203	A	204	ASN	0	0.012	-0.024	110.027	-0.030	-0.030	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.014	-0.004	106.515	0.016	0.016	0.000	0.000	0.000	0.000
205	A	206	GLN	0	-0.043	-0.029	103.603	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.771	-0.870	98.667	3.302	3.302	0.000	0.000	0.000	0.000
207	A	208	PRO	0	0.006	0.022	95.913	0.010	0.010	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.774	0.921	94.222	-3.346	-3.346	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.040	0.009	89.747	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.004	-0.019	89.183	-0.038	-0.038	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.025	0.009	91.808	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	213	ILE	0	0.044	0.008	95.278	-0.031	-0.031	0.000	0.000	0.000	0.000
213	A	214	SER	0	0.042	0.017	95.770	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	215	PHE	0	0.037	0.014	90.171	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	216	GLN	0	0.014	0.040	96.296	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	TRP	0	-0.040	-0.042	99.361	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	218	ILE	0	0.009	0.007	95.078	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	219	VAL	0	-0.115	-0.043	96.624	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	VAL	0	0.004	0.014	99.485	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.852	-0.916	101.447	3.156	3.156	0.000	0.000	0.000	0.000
221	A	222	PHE	0	0.048	0.026	100.778	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	223	GLN	0	-0.087	-0.062	99.907	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	224	PHE	0	-0.001	0.020	94.047	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	225	HIS	0	-0.014	-0.028	99.913	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.044	-0.002	99.626	0.017	0.017	0.000	0.000	0.000	0.000
226	A	227	PRO	0	-0.045	-0.009	103.284	-0.022	-0.022	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.813	-0.909	105.809	3.093	3.093	0.000	0.000	0.000	0.000
228	A	229	PHE	0	-0.017	-0.014	108.633	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.026	-0.014	112.127	0.018	0.018	0.000	0.000	0.000	0.000
230	A	231	SER	0	0.022	-0.012	115.101	-0.020	-0.020	0.000	0.000	0.000	0.000
231	A	232	THR	0	0.017	0.029	117.626	0.012	0.012	0.000	0.000	0.000	0.000
232	A	233	PRO	0	-0.040	-0.015	115.659	0.008	0.008	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.034	0.004	113.485	0.009	0.009	0.000	0.000	0.000	0.000
234	A	235	LYS	1	0.984	0.986	110.258	-2.855	-2.855	0.000	0.000	0.000	0.000
235	A	236	TYR	0	0.026	-0.005	109.619	0.015	0.015	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.906	0.947	108.431	-2.966	-2.966	0.000	0.000	0.000	0.000
237	A	238	VAL	0	0.039	0.023	105.254	0.015	0.015	0.000	0.000	0.000	0.000
238	A	239	PHE	0	-0.046	-0.017	106.339	0.027	0.027	0.000	0.000	0.000	0.000
239	A	240	ILE	0	0.026	0.005	106.448	0.023	0.023	0.000	0.000	0.000	0.000
240	A	241	GLU	-1	-0.795	-0.876	105.742	3.027	3.027	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.012	0.002	101.168	0.024	0.024	0.000	0.000	0.000	0.000
242	A	243	HIS	0	0.005	-0.004	102.701	0.033	0.033	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.005	0.004	104.110	0.011	0.011	0.000	0.000	0.000	0.000
244	A	245	ASN	0	-0.021	-0.024	101.071	0.023	0.023	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.959	-0.981	98.209	3.311	3.311	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.890	-0.946	100.587	3.126	3.126	0.000	0.000	0.000	0.000
247	A	248	ILE	0	-0.024	-0.007	101.767	0.007	0.007	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.011	-0.011	97.373	0.018	0.018	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.053	0.029	98.199	0.027	0.027	0.000	0.000	0.000	0.000
250	A	251	ALA	0	0.014	-0.004	99.259	0.009	0.009	0.000	0.000	0.000	0.000
251	A	252	PHE	0	-0.002	-0.013	95.087	0.013	0.013	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.065	-0.025	94.340	0.026	0.026	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.056	-0.039	96.615	0.010	0.010	0.000	0.000	0.000	0.000
254	A	255	GLN	0	-0.108	-0.048	96.668	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	256	LYS	1	1.038	1.020	100.616	-3.152	-3.152	0.000	0.000	0.000	0.000
256	A	257	PRO	0	0.007	0.005	104.388	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	258	ILE	0	0.016	0.021	104.238	-0.018	-0.018	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.040	-0.027	106.755	-0.025	-0.025	0.000	0.000	0.000	0.000
259	A	260	PRO	0	0.048	0.003	109.571	-0.027	-0.027	0.000	0.000	0.000	0.000
260	A	261	LEU	0	0.038	0.054	105.983	-0.021	-0.021	0.000	0.000	0.000	0.000
261	A	262	ILE	0	-0.013	-0.012	108.571	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	263	TYR	0	0.014	-0.009	110.424	-0.030	-0.030	0.000	0.000	0.000	0.000
263	A	264	ASN	0	0.014	-0.007	112.445	-0.032	-0.032	0.000	0.000	0.000	0.000
264	A	265	ILE	0	-0.001	0.002	109.632	-0.026	-0.026	0.000	0.000	0.000	0.000
265	A	266	LEU	0	-0.014	-0.004	112.737	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	267	HIS	0	0.030	0.021	114.543	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.934	0.980	116.354	-2.801	-2.801	0.000	0.000	0.000	0.000
268	A	269	PHE	0	-0.037	-0.001	114.699	-0.016	-0.016	0.000	0.000	0.000	0.000
269	A	270	CYS	0	-0.021	-0.010	116.819	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	271	LEU	0	-0.033	-0.009	119.923	-0.027	-0.027	0.000	0.000	0.000	0.000
271	A	272	TYR	0	0.033	0.006	116.805	-0.016	-0.016	0.000	0.000	0.000	0.000
272	A	273	GLN	0	0.024	0.035	119.519	-0.017	-0.017	0.000	0.000	0.000	0.000
273	A	274	ARG	1	0.883	0.950	121.284	-2.541	-2.541	0.000	0.000	0.000	0.000
274	A	275	LEU	0	-0.008	-0.002	123.506	-0.024	-0.024	0.000	0.000	0.000	0.000
275	A	276	ASN	0	-0.003	0.003	120.399	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	277	LEU	0	0.032	0.024	124.088	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	278	LEU	0	0.038	0.007	126.434	-0.020	-0.020	0.000	0.000	0.000	0.000
278	A	279	SER	0	0.017	0.021	126.207	-0.015	-0.015	0.000	0.000	0.000	0.000
279	A	280	GLN	0	0.011	-0.002	124.074	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	281	GLN	0	0.008	0.004	128.298	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	282	THR	0	-0.022	-0.020	130.902	-0.020	-0.020	0.000	0.000	0.000	0.000
282	A	283	PHE	0	-0.034	-0.028	127.121	-0.021	-0.021	0.000	0.000	0.000	0.000
283	A	284	GLN	0	0.003	-0.005	130.457	0.002	0.002	0.000	0.000	0.000	0.000
284	A	285	LEU	0	0.002	0.003	133.023	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	286	SER	0	-0.098	-0.043	134.162	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.879	0.943	129.908	-2.487	-2.487	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.908	-0.944	135.187	2.384	2.384	0.000	0.000	0.000	0.000
288	A	289	SER	0	0.017	0.006	138.255	-0.023	-0.023	0.000	0.000	0.000	0.000
289	A	290	TRP	0	0.014	-0.022	139.586	0.002	0.002	0.000	0.000	0.000	0.000
290	A	291	LEU	0	0.013	0.039	138.909	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	292	GLY	0	-0.056	-0.035	140.084	0.008	0.008	0.000	0.000	0.000	0.000
292	A	293	HIS	0	-0.055	-0.045	141.589	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	294	LEU	0	0.027	0.013	135.999	0.001	0.001	0.000	0.000	0.000	0.000
294	A	295	ARG	1	0.941	0.984	132.635	-2.423	-2.423	0.000	0.000	0.000	0.000
295	A	296	GLY	0	0.024	0.019	131.834	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	297	VAL	0	-0.028	-0.018	127.565	0.010	0.010	0.000	0.000	0.000	0.000
297	A	298	TYR	0	0.009	-0.022	120.765	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.798	-0.888	123.052	2.627	2.627	0.000	0.000	0.000	0.000
299	A	300	GLU	-1	-0.886	-0.930	117.374	2.771	2.771	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.894	0.929	116.290	-2.715	-2.715	0.000	0.000	0.000	0.000
301	A	302	PRO	0	-0.015	0.014	117.233	0.016	0.016	0.000	0.000	0.000	0.000
302	A	303	PRO	0	-0.010	-0.005	117.962	-0.024	-0.024	0.000	0.000	0.000	0.000
303	A	304	ARG	1	0.826	0.913	120.885	-2.605	-2.605	0.000	0.000	0.000	0.000
304	A	305	LEU	0	0.011	-0.003	124.631	0.003	0.003	0.000	0.000	0.000	0.000
305	A	306	ARG	1	0.845	0.926	126.673	-2.552	-2.552	0.000	0.000	0.000	0.000
306	A	307	LEU	0	0.019	0.011	131.061	0.004	0.004	0.000	0.000	0.000	0.000
307	A	308	TYR	0	-0.037	-0.033	132.593	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	309	TYR	0	0.066	0.024	136.925	0.007	0.007	0.000	0.000	0.000	0.000
309	A	310	TRP	0	0.007	-0.011	140.298	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	311	PRO	0	-0.047	-0.014	140.133	0.000	0.000	0.000	0.000	0.000	0.000
311	A	312	GLN	0	-0.024	-0.014	142.047	0.004	0.004	0.000	0.000	0.000	0.000
312	A	313	LEU	0	0.017	0.012	142.907	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	314	ASN	0	-0.023	-0.020	146.423	-0.022	-0.022	0.000	0.000	0.000	0.000
314	A	315	VAL	0	0.033	0.032	149.751	0.002	0.002	0.000	0.000	0.000	0.000
315	A	325	GLY	0	0.011	0.005	140.024	0.003	0.003	0.000	0.000	0.000	0.000
316	A	326	HIS	1	0.804	0.900	140.003	-2.304	-2.304	0.000	0.000	0.000	0.000
317	A	327	TYR	0	-0.058	-0.019	133.109	0.009	0.009	0.000	0.000	0.000	0.000
318	A	328	ILE	0	0.064	0.048	133.697	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	329	HIS	0	-0.008	-0.003	127.200	0.019	0.019	0.000	0.000	0.000	0.000
320	A	330	ILE	0	0.001	0.003	127.373	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	331	PHE	0	-0.001	-0.017	124.780	0.024	0.024	0.000	0.000	0.000	0.000
322	A	332	VAL	0	0.011	0.018	121.125	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	333	ASN	0	-0.008	-0.007	122.885	0.030	0.030	0.000	0.000	0.000	0.000
324	A	334	THR	0	0.022	0.009	119.471	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	335	GLN	0	-0.030	0.002	122.527	-0.027	-0.027	0.000	0.000	0.000	0.000
326	A	336	PRO	0	-0.007	-0.010	123.180	0.018	0.018	0.000	0.000	0.000	0.000
327	A	337	ILE	0	0.046	0.036	120.634	-0.019	-0.019	0.000	0.000	0.000	0.000
328	A	338	SER	0	0.005	-0.003	123.804	-0.015	-0.015	0.000	0.000	0.000	0.000
329	A	339	ALA	0	0.019	0.012	125.142	0.018	0.018	0.000	0.000	0.000	0.000
330	A	340	PHE	0	0.033	0.006	125.562	0.012	0.012	0.000	0.000	0.000	0.000
331	A	341	GLU	-1	-0.905	-0.970	122.944	2.672	2.672	0.000	0.000	0.000	0.000
332	A	342	ARG	1	0.893	0.906	116.568	-2.756	-2.756	0.000	0.000	0.000	0.000
333	A	343	THR	0	-0.071	-0.030	121.350	0.012	0.012	0.000	0.000	0.000	0.000
334	A	344	LEU	0	-0.034	0.000	122.585	0.010	0.010	0.000	0.000	0.000	0.000
335	A	345	SER	0	0.009	0.018	119.252	0.025	0.025	0.000	0.000	0.000	0.000
336	A	346	SER	0	-0.012	-0.020	117.591	0.012	0.012	0.000	0.000	0.000	0.000
337	A	347	LYS	1	0.911	0.950	111.135	-2.939	-2.939	0.000	0.000	0.000	0.000
338	A	348	ARG	1	0.950	0.980	113.052	-2.851	-2.851	0.000	0.000	0.000	0.000
339	A	349	SER	0	0.065	0.014	115.595	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	350	SER	0	0.006	0.021	114.926	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	351	CYS	0	0.022	-0.006	117.260	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	352	GLU	-1	-0.865	-0.917	113.103	2.830	2.830	0.000	0.000	0.000	0.000
343	A	353	TYR	0	-0.055	-0.021	114.390	0.020	0.020	0.000	0.000	0.000	0.000
344	A	354	ASP	-1	-0.865	-0.929	114.610	2.784	2.784	0.000	0.000	0.000	0.000
345	A	355	HIS	0	-0.051	-0.035	116.325	-0.019	-0.019	0.000	0.000	0.000	0.000
346	A	356	PHE	0	0.016	-0.004	116.261	-0.015	-0.015	0.000	0.000	0.000	0.000
347	A	357	LEU	0	0.025	0.011	122.137	0.007	0.007	0.000	0.000	0.000	0.000
348	A	358	LEU	0	-0.042	-0.018	124.935	0.011	0.011	0.000	0.000	0.000	0.000
349	A	359	LEU	0	-0.010	-0.014	126.582	-0.017	-0.017	0.000	0.000	0.000	0.000
350	A	360	VAL	0	0.012	-0.004	129.653	0.012	0.012	0.000	0.000	0.000	0.000
351	A	361	GLU	-1	-0.837	-0.917	131.189	2.472	2.472	0.000	0.000	0.000	0.000
352	A	362	TRP	0	-0.078	-0.054	134.717	0.005	0.005	0.000	0.000	0.000	0.000
353	A	363	HIS	0	-0.015	-0.019	133.254	0.003	0.003	0.000	0.000	0.000	0.000
354	A	364	HIS	0	-0.016	-0.023	137.977	-0.021	-0.021	0.000	0.000	0.000	0.000
355	A	365	ASP	-1	-0.889	-0.947	140.913	2.291	2.291	0.000	0.000	0.000	0.000
356	A	366	GLY	0	0.006	0.011	141.114	-0.014	-0.014	0.000	0.000	0.000	0.000
357	A	367	ILE	0	-0.041	-0.022	140.403	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	368	VAL	0	-0.001	-0.010	134.672	0.009	0.009	0.000	0.000	0.000	0.000
359	A	369	GLU	-1	-0.789	-0.871	138.124	2.298	2.298	0.000	0.000	0.000	0.000
360	A	370	HIS	0	-0.027	-0.025	133.604	0.001	0.001	0.000	0.000	0.000	0.000
361	A	371	VAL	0	-0.069	-0.021	135.707	-0.019	-0.019	0.000	0.000	0.000	0.000
362	A	372	PRO	0	-0.003	0.000	135.210	0.020	0.020	0.000	0.000	0.000	0.000
363	A	373	LEU	0	-0.026	-0.026	130.469	-0.009	-0.009	0.000	0.000	0.000	0.000
364	A	374	ASP	-1	-0.859	-0.923	133.142	2.394	2.394	0.000	0.000	0.000	0.000
365	A	375	ASP	-1	-0.861	-0.946	129.950	2.494	2.494	0.000	0.000	0.000	0.000
366	A	376	HIS	0	-0.051	-0.019	131.000	0.013	0.013	0.000	0.000	0.000	0.000
367	A	377	MET	0	-0.062	-0.019	133.036	-0.028	-0.028	0.000	0.000	0.000	0.000
368	A	378	ASP	-1	-0.834	-0.916	133.516	2.431	2.431	0.000	0.000	0.000	0.000
369	A	379	ALA	0	0.052	0.016	132.780	-0.012	-0.012	0.000	0.000	0.000	0.000
370	A	380	GLN	0	0.019	0.016	134.803	-0.020	-0.020	0.000	0.000	0.000	0.000
371	A	381	HIS	0	0.014	0.002	138.191	-0.022	-0.022	0.000	0.000	0.000	0.000
372	A	382	LEU	0	0.061	0.027	134.425	-0.016	-0.016	0.000	0.000	0.000	0.000
373	A	383	LEU	0	-0.030	-0.012	136.755	-0.013	-0.013	0.000	0.000	0.000	0.000
374	A	384	LEU	0	-0.003	0.010	139.577	-0.018	-0.018	0.000	0.000	0.000	0.000
375	A	385	LEU	0	0.011	0.024	140.289	-0.018	-0.018	0.000	0.000	0.000	0.000
376	A	386	ILE	0	0.016	-0.002	137.696	-0.015	-0.015	0.000	0.000	0.000	0.000
377	A	387	THR	0	-0.035	-0.037	142.161	-0.021	-0.021	0.000	0.000	0.000	0.000
378	A	388	GLN	0	0.022	0.014	144.529	-0.015	-0.015	0.000	0.000	0.000	0.000
379	A	389	LYS	1	0.885	0.940	142.068	-2.311	-2.311	0.000	0.000	0.000	0.000
380	A	390	HIS	0	0.022	0.018	144.647	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	391	ALA	0	-0.003	-0.013	146.690	-0.014	-0.014	0.000	0.000	0.000	0.000
382	A	392	GLN	0	-0.044	-0.025	149.764	-0.025	-0.025	0.000	0.000	0.000	0.000
383	A	393	LEU	0	-0.008	0.012	147.089	-0.015	-0.015	0.000	0.000	0.000	0.000
384	A	394	ILE	0	0.018	0.006	150.389	-0.013	-0.013	0.000	0.000	0.000	0.000
385	A	395	LEU	0	-0.027	-0.016	152.066	-0.017	-0.017	0.000	0.000	0.000	0.000
386	A	396	GLU	-1	-0.787	-0.888	154.317	2.054	2.054	0.000	0.000	0.000	0.000
387	A	397	GLN	0	-0.084	-0.044	153.569	-0.008	-0.008	0.000	0.000	0.000	0.000
388	A	398	ILE	0	-0.011	-0.018	155.609	-0.014	-0.014	0.000	0.000	0.000	0.000
389	A	399	ARG	1	0.865	0.926	158.224	-2.048	-2.048	0.000	0.000	0.000	0.000
390	A	400	LYS	1	0.924	0.959	156.241	-2.100	-2.100	0.000	0.000	0.000	0.000
391	A	401	GLU	-1	-0.939	-0.941	156.899	2.071	2.071	0.000	0.000	0.000	0.000
392	A	402	LEU	0	-0.075	-0.039	161.283	-0.009	-0.009	0.000	0.000	0.000	0.000
393	A	403	HIS	0	-0.057	-0.025	164.314	0.008	0.008	0.000	0.000	0.000	0.000
394	A	404	PRO	0	0.013	-0.001	167.930	0.002	0.002	0.000	0.000	0.000	0.000
395	A	405	ASN	0	-0.041	-0.027	168.992	0.006	0.006	0.000	0.000	0.000	0.000
396	A	406	ILE	0	-0.053	-0.003	166.706	-0.006	-0.006	0.000	0.000	0.000	0.000
397	A	407	PHE	0	0.028	0.021	167.736	0.010	0.010	0.000	0.000	0.000	0.000
398	A	408	SER	0	0.026	-0.001	163.945	0.005	0.005	0.000	0.000	0.000	0.000
399	A	409	GLU	-1	-0.817	-0.894	162.814	1.990	1.990	0.000	0.000	0.000	0.000
400	A	410	HIS	0	-0.038	-0.018	154.586	0.011	0.011	0.000	0.000	0.000	0.000
401	A	411	VAL	0	0.027	0.008	157.987	0.004	0.004	0.000	0.000	0.000	0.000
402	A	412	GLY	0	0.006	0.014	156.811	0.004	0.004	0.000	0.000	0.000	0.000
403	A	413	GLY	0	-0.019	-0.015	153.721	0.004	0.004	0.000	0.000	0.000	0.000
404	A	414	GLY	0	-0.036	-0.027	154.415	0.009	0.009	0.000	0.000	0.000	0.000
405	A	415	LEU	0	0.006	0.006	157.052	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	416	LYS	1	0.794	0.885	160.110	-1.984	-1.984	0.000	0.000	0.000	0.000
407	A	417	ILE	0	0.016	0.000	163.458	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	418	HIS	0	-0.015	-0.013	166.358	-0.014	-0.014	0.000	0.000	0.000	0.000
409	A	419	VAL	0	-0.033	-0.037	169.759	-0.005	-0.005	0.000	0.000	0.000	0.000
410	A	420	PHE	0	-0.043	-0.022	172.648	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	421	ASP	-1	-0.914	-0.944	173.637	1.855	1.855	0.000	0.000	0.000	0.000
412	A	422	ASN	0	0.011	0.018	171.643	0.011	0.011	0.000	0.000	0.000	0.000
413	A	423	GLU	-1	-0.813	-0.903	166.661	1.961	1.961	0.000	0.000	0.000	0.000
414	A	424	ILE	0	-0.037	-0.013	164.120	0.002	0.002	0.000	0.000	0.000	0.000
415	A	425	ILE	0	0.002	-0.007	160.154	0.006	0.006	0.000	0.000	0.000	0.000
416	A	426	VAL	0	-0.001	0.002	157.842	0.005	0.005	0.000	0.000	0.000	0.000
417	A	427	LYS	1	0.956	0.988	154.846	-2.084	-2.084	0.000	0.000	0.000	0.000
418	A	428	VAL	0	0.048	0.014	150.786	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	429	ASN	0	-0.007	0.025	149.264	0.017	0.017	0.000	0.000	0.000	0.000
420	A	430	SER	0	0.041	0.012	145.729	0.003	0.003	0.000	0.000	0.000	0.000
421	A	431	VAL	0	0.005	0.016	143.723	0.009	0.009	0.000	0.000	0.000	0.000
422	A	432	THR	0	-0.067	-0.062	145.575	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	433	GLY	0	0.048	0.037	147.940	0.003	0.003	0.000	0.000	0.000	0.000
424	A	434	ARG	1	0.908	0.950	148.712	-2.172	-2.172	0.000	0.000	0.000	0.000
425	A	435	LEU	0	0.008	-0.002	152.283	0.001	0.001	0.000	0.000	0.000	0.000
426	A	436	VAL	0	-0.038	-0.014	154.772	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	437	LEU	0	-0.029	-0.015	157.522	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	438	SER	0	-0.024	-0.011	160.959	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	439	SER	0	-0.045	-0.044	162.959	-0.004	-0.004	0.000	0.000	0.000	0.000
430	A	440	SER	0	-0.041	-0.025	166.366	0.002	0.002	0.000	0.000	0.000	0.000
431	A	441	ALA	0	0.096	0.060	167.633	0.002	0.002	0.000	0.000	0.000	0.000
432	A	442	SER	0	-0.074	-0.033	169.253	0.000	0.000	0.000	0.000	0.000	0.000
433	A	443	PRO	0	0.048	0.019	163.880	0.006	0.006	0.000	0.000	0.000	0.000
434	A	444	LEU	0	-0.002	-0.006	163.354	0.013	0.013	0.000	0.000	0.000	0.000
435	A	445	SER	0	-0.055	-0.027	164.346	0.006	0.006	0.000	0.000	0.000	0.000
436	A	446	PRO	0	0.052	0.025	163.068	-0.012	-0.012	0.000	0.000	0.000	0.000
437	A	447	PRO	0	0.082	0.045	166.428	0.002	0.002	0.000	0.000	0.000	0.000
438	A	448	ARG	1	0.999	0.997	167.545	-1.901	-1.901	0.000	0.000	0.000	0.000
439	A	449	HIS	0	0.033	-0.003	167.333	0.015	0.015	0.000	0.000	0.000	0.000
440	A	450	LEU	0	0.046	0.029	164.737	0.008	0.008	0.000	0.000	0.000	0.000
441	A	451	ARG	1	0.928	0.967	162.896	-1.976	-1.976	0.000	0.000	0.000	0.000
442	A	452	ALA	0	-0.019	-0.014	162.549	0.012	0.012	0.000	0.000	0.000	0.000
443	A	453	ALA	0	0.019	0.014	163.331	0.008	0.008	0.000	0.000	0.000	0.000
444	A	454	GLU	-1	-0.844	-0.913	157.840	2.076	2.076	0.000	0.000	0.000	0.000
445	A	455	LYS	1	0.906	0.958	156.508	-2.064	-2.064	0.000	0.000	0.000	0.000
446	A	456	ASN	0	0.004	-0.018	158.662	0.016	0.016	0.000	0.000	0.000	0.000
447	A	457	ILE	0	-0.014	-0.008	156.250	0.008	0.008	0.000	0.000	0.000	0.000
448	A	458	ALA	0	-0.019	-0.001	154.586	0.013	0.013	0.000	0.000	0.000	0.000
449	A	459	LEU	0	-0.059	-0.037	154.093	0.014	0.014	0.000	0.000	0.000	0.000
450	A	460	ASN	0	-0.039	-0.016	150.860	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	461	THR	0	-0.002	0.011	154.653	0.000	0.000	0.000	0.000	0.000	0.000
452	A	462	GLN	0	0.014	-0.001	157.230	-0.021	-0.021	0.000	0.000	0.000	0.000
453	A	463	PRO	0	0.064	0.038	157.086	0.006	0.006	0.000	0.000	0.000	0.000
454	A	464	PRO	0	0.057	0.013	155.972	-0.016	-0.016	0.000	0.000	0.000	0.000
455	A	465	ALA	0	0.074	0.051	159.054	-0.013	-0.013	0.000	0.000	0.000	0.000
456	A	466	GLN	0	0.017	0.009	161.499	-0.006	-0.006	0.000	0.000	0.000	0.000
457	A	467	ILE	0	-0.039	-0.015	161.459	-0.018	-0.018	0.000	0.000	0.000	0.000
458	A	468	LEU	0	0.025	0.002	161.010	-0.014	-0.014	0.000	0.000	0.000	0.000
459	A	469	ASN	0	0.058	0.033	164.660	-0.014	-0.014	0.000	0.000	0.000	0.000
460	A	470	ARG	1	0.872	0.938	164.775	-1.987	-1.987	0.000	0.000	0.000	0.000
461	A	471	LEU	0	-0.048	-0.023	165.469	-0.013	-0.013	0.000	0.000	0.000	0.000
462	A	472	TYR	0	0.040	0.023	168.765	-0.008	-0.008	0.000	0.000	0.000	0.000
463	A	473	PHE	0	0.027	0.005	170.355	-0.012	-0.012	0.000	0.000	0.000	0.000
464	A	474	PHE	0	-0.022	-0.009	171.778	-0.012	-0.012	0.000	0.000	0.000	0.000
465	A	475	CYS	0	-0.038	0.005	171.034	-0.012	-0.012	0.000	0.000	0.000	0.000
466	A	476	ILE	0	0.058	0.034	173.421	-0.010	-0.010	0.000	0.000	0.000	0.000
467	A	477	GLN	0	-0.012	-0.006	176.180	-0.008	-0.008	0.000	0.000	0.000	0.000
468	A	478	THR	0	-0.050	-0.033	175.653	-0.010	-0.010	0.000	0.000	0.000	0.000
469	A	479	GLN	0	0.063	0.023	173.927	-0.014	-0.014	0.000	0.000	0.000	0.000
470	A	480	LEU	0	-0.020	-0.008	178.754	-0.012	-0.012	0.000	0.000	0.000	0.000
471	A	481	LEU	0	-0.017	-0.026	181.273	-0.012	-0.012	0.000	0.000	0.000	0.000
472	A	482	GLU	-1	-0.955	-0.956	178.937	1.818	1.818	0.000	0.000	0.000	0.000
473	A	483	VAL	0	-0.001	0.000	182.281	-0.013	-0.013	0.000	0.000	0.000	0.000
474	A	484	ALA	0	-0.027	-0.013	184.928	-0.012	-0.012	0.000	0.000	0.000	0.000
475	A	485	GLN	0	-0.009	-0.006	184.627	-0.012	-0.012	0.000	0.000	0.000	0.000
476	A	486	CYS	0	-0.058	-0.030	186.879	-0.009	-0.009	0.000	0.000	0.000	0.000
477	A	487	ALA	0	-0.006	0.004	188.889	-0.008	-0.008	0.000	0.000	0.000	0.000
478	A	488	GLU	-1	-0.967	-0.979	191.605	1.659	1.659	0.000	0.000	0.000	0.000
479	A	489	LEU	0	-0.049	-0.011	190.037	-0.010	-0.010	0.000	0.000	0.000	0.000
480	A	490	HIS	0	-0.009	-0.006	189.636	0.012	0.012	0.000	0.000	0.000	0.000
481	A	491	ALA	0	0.013	0.005	185.433	-0.002	-0.002	0.000	0.000	0.000	0.000
482	A	492	VAL	0	-0.023	-0.007	187.458	-0.006	-0.006	0.000	0.000	0.000	0.000
483	A	493	GLN	0	-0.013	-0.021	183.537	0.014	0.014	0.000	0.000	0.000	0.000
484	A	494	GLY	0	0.025	0.008	186.217	-0.009	-0.009	0.000	0.000	0.000	0.000
485	A	495	TYR	0	0.044	0.023	187.831	-0.004	-0.004	0.000	0.000	0.000	0.000
486	A	496	TYR	0	0.009	-0.016	185.678	0.000	0.000	0.000	0.000	0.000	0.000
487	A	497	SER	0	-0.024	-0.016	181.590	0.007	0.007	0.000	0.000	0.000	0.000
488	A	498	PHE	0	0.000	0.006	173.733	-0.003	-0.003	0.000	0.000	0.000	0.000
489	A	499	PRO	0	0.041	0.024	178.733	0.001	0.001	0.000	0.000	0.000	0.000
490	A	500	TYR	0	0.005	0.003	179.779	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	501	LEU	0	-0.009	0.032	179.666	0.001	0.001	0.000	0.000	0.000	0.000
492	A	502	THR	0	-0.006	-0.010	183.595	-0.004	-0.004	0.000	0.000	0.000	0.000
493	A	503	PHE	0	-0.003	-0.010	183.697	0.003	0.003	0.000	0.000	0.000	0.000
494	A	504	SER	0	0.017	-0.008	189.462	-0.010	-0.010	0.000	0.000	0.000	0.000
495	A	505	LYS	1	0.916	0.947	193.111	-1.675	-1.675	0.000	0.000	0.000	0.000
496	A	506	GLY	0	0.037	0.026	195.946	-0.003	-0.003	0.000	0.000	0.000	0.000
497	A	507	LYS	1	0.866	0.925	198.269	-1.633	-1.633	0.000	0.000	0.000	0.000
498	A	508	TRP	0	-0.040	-0.043	193.896	-0.006	-0.006	0.000	0.000	0.000	0.000
499	A	509	ARG	1	0.821	0.902	196.287	-1.656	-1.656	0.000	0.000	0.000	0.000
500	A	510	LYS	1	0.857	0.922	200.554	-1.622	-1.622	0.000	0.000	0.000	0.000
501	A	511	ASP	-1	-0.895	-0.944	203.794	1.590	1.590	0.000	0.000	0.000	0.000
502	A	512	GLY	0	0.047	0.011	204.499	0.005	0.005	0.000	0.000	0.000	0.000
503	A	513	ASP	-1	-0.873	-0.924	199.714	1.640	1.640	0.000	0.000	0.000	0.000
504	A	514	SER	0	-0.002	0.020	199.355	0.013	0.013	0.000	0.000	0.000	0.000
505	A	515	LEU	0	-0.057	-0.017	194.296	-0.005	-0.005	0.000	0.000	0.000	0.000
506	A	516	TRP	0	0.032	0.025	196.700	0.008	0.008	0.000	0.000	0.000	0.000
507	A	517	VAL	0	-0.029	-0.017	190.765	0.002	0.002	0.000	0.000	0.000	0.000
508	A	518	LEU	0	0.002	0.015	189.669	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	519	ALA	0	0.005	0.001	187.264	0.006	0.006	0.000	0.000	0.000	0.000
510	A	520	TYR	0	0.012	-0.011	179.172	0.001	0.001	0.000	0.000	0.000	0.000
511	A	521	ASN	0	0.000	-0.002	179.949	0.015	0.015	0.000	0.000	0.000	0.000
512	A	522	VAL	0	0.027	-0.013	175.833	0.005	0.005	0.000	0.000	0.000	0.000
513	A	523	GLU	-1	-0.899	-0.938	174.697	1.879	1.879	0.000	0.000	0.000	0.000
514	A	524	SER	0	-0.050	-0.038	176.619	0.003	0.003	0.000	0.000	0.000	0.000
515	A	525	ASN	0	-0.002	0.029	178.063	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	526	SER	0	-0.010	-0.007	179.982	-0.002	-0.002	0.000	0.000	0.000	0.000
517	A	527	TRP	0	0.042	0.026	183.580	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	528	SER	0	0.001	0.024	186.870	-0.006	-0.006	0.000	0.000	0.000	0.000
519	A	529	VAL	0	-0.028	-0.009	189.634	0.002	0.002	0.000	0.000	0.000	0.000
520	A	530	ARG	1	0.886	0.908	187.488	-1.741	-1.741	0.000	0.000	0.000	0.000
521	A	531	LEU	0	-0.004	0.022	194.159	0.003	0.003	0.000	0.000	0.000	0.000
522	A	532	LEU	0	-0.003	-0.003	192.283	0.003	0.003	0.000	0.000	0.000	0.000
523	A	533	ASN	0	0.048	0.012	196.106	0.002	0.002	0.000	0.000	0.000	0.000
524	A	534	ALA	0	0.053	0.023	196.994	0.008	0.008	0.000	0.000	0.000	0.000
525	A	535	ALA	0	-0.062	-0.025	196.635	0.006	0.006	0.000	0.000	0.000	0.000
526	A	536	GLY	0	0.044	0.025	193.156	0.010	0.010	0.000	0.000	0.000	0.000
527	A	537	GLN	0	-0.028	-0.009	192.778	0.004	0.004	0.000	0.000	0.000	0.000
528	A	538	THR	0	-0.019	0.000	192.251	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	539	LEU	0	-0.002	-0.002	194.410	0.000	0.000	0.000	0.000	0.000	0.000
530	A	540	TYR	0	-0.017	-0.022	196.138	-0.009	-0.009	0.000	0.000	0.000	0.000
531	A	541	THR	0	-0.015	-0.012	191.159	0.006	0.006	0.000	0.000	0.000	0.000
532	A	542	GLN	0	0.005	-0.003	192.882	-0.005	-0.005	0.000	0.000	0.000	0.000
533	A	543	ASP	-1	-0.913	-0.945	187.810	1.743	1.743	0.000	0.000	0.000	0.000
534	A	544	VAL	0	-0.044	-0.024	189.691	-0.008	-0.008	0.000	0.000	0.000	0.000
535	A	545	HIS	0	-0.007	0.001	186.349	0.016	0.016	0.000	0.000	0.000	0.000
536	A	546	THR	0	-0.005	-0.015	185.339	-0.011	-0.011	0.000	0.000	0.000	0.000
537	A	547	THR	0	-0.028	-0.028	183.801	0.003	0.003	0.000	0.000	0.000	0.000
538	A	548	LYS	1	0.937	0.957	179.354	-1.823	-1.823	0.000	0.000	0.000	0.000
539	A	549	GLY	0	0.041	0.015	178.330	0.006	0.006	0.000	0.000	0.000	0.000
540	A	550	THR	0	0.030	0.040	179.206	0.000	0.000	0.000	0.000	0.000	0.000
541	A	551	LEU	0	0.012	0.015	179.186	0.000	0.000	0.000	0.000	0.000	0.000
542	A	552	SER	0	0.081	0.044	182.649	0.001	0.001	0.000	0.000	0.000	0.000
543	A	553	ILE	0	0.064	0.030	185.281	-0.004	-0.004	0.000	0.000	0.000	0.000
544	A	554	GLU	-1	-0.906	-0.955	188.181	1.730	1.730	0.000	0.000	0.000	0.000
545	A	555	SER	0	-0.044	-0.031	186.637	-0.005	-0.005	0.000	0.000	0.000	0.000
546	A	556	PHE	0	0.063	0.021	184.970	-0.006	-0.006	0.000	0.000	0.000	0.000
547	A	557	SER	0	0.013	0.024	190.009	-0.012	-0.012	0.000	0.000	0.000	0.000
548	A	558	ARG	1	0.959	0.981	190.870	-1.724	-1.724	0.000	0.000	0.000	0.000
549	A	559	LEU	0	0.014	0.002	188.083	-0.009	-0.009	0.000	0.000	0.000	0.000
550	A	560	SER	0	0.000	-0.011	192.457	-0.007	-0.007	0.000	0.000	0.000	0.000
551	A	561	TYR	0	0.001	-0.005	195.051	-0.007	-0.007	0.000	0.000	0.000	0.000
552	A	562	LEU	0	-0.039	-0.013	193.077	-0.008	-0.008	0.000	0.000	0.000	0.000
553	A	563	LEU	0	0.025	0.012	195.316	-0.006	-0.006	0.000	0.000	0.000	0.000
554	A	564	GLU	-1	-0.794	-0.885	197.186	1.625	1.625	0.000	0.000	0.000	0.000
555	A	565	VAL	0	-0.002	-0.012	200.336	-0.010	-0.010	0.000	0.000	0.000	0.000
556	A	566	GLN	0	0.046	0.032	195.207	-0.007	-0.007	0.000	0.000	0.000	0.000
557	A	567	ILE	0	-0.016	0.011	200.090	-0.005	-0.005	0.000	0.000	0.000	0.000
558	A	568	LEU	0	0.002	0.007	202.564	-0.009	-0.009	0.000	0.000	0.000	0.000
559	A	569	LEU	0	-0.008	-0.005	202.236	-0.006	-0.006	0.000	0.000	0.000	0.000
560	A	570	PHE	0	0.007	0.007	201.400	-0.005	-0.005	0.000	0.000	0.000	0.000
561	A	571	ASN	0	-0.014	-0.025	204.108	-0.009	-0.009	0.000	0.000	0.000	0.000
562	A	572	VAL	0	-0.004	0.006	207.186	-0.009	-0.009	0.000	0.000	0.000	0.000
563	A	573	GLN	0	-0.013	-0.012	205.335	-0.002	-0.002	0.000	0.000	0.000	0.000
564	A	574	THR	0	-0.074	-0.036	205.999	-0.004	-0.004	0.000	0.000	0.000	0.000
565	A	575	ALA	0	-0.040	-0.015	208.669	-0.006	-0.006	0.000	0.000	0.000	0.000
566	A	576	CYS	0	-0.068	-0.017	210.961	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)